3,3-dimethyl-N-(4-propan-2-ylcyclohepta-2,4,6-trien-1-yl)butanamide

C16H25NO — CID 138710604

IUPAC3,3-dimethyl-N-(4-propan-2-ylcyclohepta-2,4,6-trien-1-yl)butanamide
SMILESCC(C)C1=CC=CC(NC(=O)CC(C)(C)C)C=C1
InChIInChI=1S/C16H25NO/c1-12(2)13-7-6-8-14(10-9-13)17-15(18)11-16(3,4)5/h6-10,12,14H,11H2,1-5H3,(H,17,18)
InChIKeyHCARMUPXYHGREJ-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.62
Rot. Bonds3

About 3,3-dimethyl-N-(4-propan-2-ylcyclohepta-2,4,6-trien-1-yl)butanamide

3,3-dimethyl-N-(4-propan-2-ylcyclohepta-2,4,6-trien-1-yl)butanamide (PubChem CID 138710604) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 3,3-dimethyl-N-(4-propan-2-ylcyclohepta-2,4,6-trien-1-yl)butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-(4-propan-2-ylcyclohepta-2,4,6-trien-1-yl)butanamide
PubChem CID138710604
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name3,3-dimethyl-N-(4-propan-2-ylcyclohepta-2,4,6-trien-1-yl)butanamide
SMILESCC(C)C1=CC=CC(NC(=O)CC(C)(C)C)C=C1
InChIInChI=1S/C16H25NO/c1-12(2)13-7-6-8-14(10-9-13)17-15(18)11-16(3,4)5/h6-10,12,14H,11H2,1-5H3,(H,17,18)
InChIKeyHCARMUPXYHGREJ-UHFFFAOYSA-N
XLogP3.62
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-(4-propan-2-ylcyclohepta-2,4,6-trien-1-yl)butanamide?
The IUPAC name of 3,3-dimethyl-N-(4-propan-2-ylcyclohepta-2,4,6-trien-1-yl)butanamide (CID 138710604) is 3,3-dimethyl-N-(4-propan-2-ylcyclohepta-2,4,6-trien-1-yl)butanamide.
What is the SMILES notation for 3,3-dimethyl-N-(4-propan-2-ylcyclohepta-2,4,6-trien-1-yl)butanamide?
The canonical SMILES for 3,3-dimethyl-N-(4-propan-2-ylcyclohepta-2,4,6-trien-1-yl)butanamide is CC(C)C1=CC=CC(NC(=O)CC(C)(C)C)C=C1.
What is the InChIKey of 3,3-dimethyl-N-(4-propan-2-ylcyclohepta-2,4,6-trien-1-yl)butanamide?
The InChIKey is HCARMUPXYHGREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-12(2)13-7-6-8-14(10-9-13)17-15(18)11-16(3,4)5/h6-10,12,14H,11H2,1-5H3,(H,17,18).
What are the key properties of 3,3-dimethyl-N-(4-propan-2-ylcyclohepta-2,4,6-trien-1-yl)butanamide?
3,3-dimethyl-N-(4-propan-2-ylcyclohepta-2,4,6-trien-1-yl)butanamide has a molecular weight of 247.38 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-(4-propan-2-ylcyclohepta-2,4,6-trien-1-yl)butanamide is sourced from PubChem (CID 138710604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).